(1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

C38H32ClNO3P2 — CID 99771203

IUPAC(1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESO=P(c1ccccc1)(c1ccccc1)[C@H]1[C@@H]2C[C@@H]([C@@H]3C(c4ccc(Cl)cc4)=NO[C@@H]23)[C@@H]1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H32ClNO3P2/c39-27-23-21-26(22-24-27)35-34-32-25-33(36(34)43-40-35)38(45(42,30-17-9-3-10-18-30)31-19-11-4-12-20-31)37(32)44(41,28-13-5-1-6-14-28)29-15-7-2-8-16-29/h1-24,32-34,36-38H,25H2/t32-,33+,34+,36-,37-,38-/m0/s1
InChIKeyTVEXPMZTLXPLLA-MOUXFGLMSA-N
MW648.08 g/mol
LogP7.47
Rot. Bonds7

About (1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

(1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (PubChem CID 99771203) has the molecular formula C38H32ClNO3P2 and a molecular weight of 648.08 g/mol. Its IUPAC name is (1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.

Molecular Properties

Compound Name(1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
PubChem CID99771203
Molecular FormulaC38H32ClNO3P2
Molecular Weight648.08 g/mol
Exact Mass647.15
IUPAC Name(1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESO=P(c1ccccc1)(c1ccccc1)[C@H]1[C@@H]2C[C@@H]([C@@H]3C(c4ccc(Cl)cc4)=NO[C@@H]23)[C@@H]1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H32ClNO3P2/c39-27-23-21-26(22-24-27)35-34-32-25-33(36(34)43-40-35)38(45(42,30-17-9-3-10-18-30)31-19-11-4-12-20-31)37(32)44(41,28-13-5-1-6-14-28)29-15-7-2-8-16-29/h1-24,32-34,36-38H,25H2/t32-,33+,34+,36-,37-,38-/m0/s1
InChIKeyTVEXPMZTLXPLLA-MOUXFGLMSA-N
XLogP7.47
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.08
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 98107598
(1S,2S,6S,7S,8R,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 98043580
5-(2-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 2778030
(1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 98072911
(1S,2R,6R,7S,8S,12R)-10-(4-chlorophenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124812475
(1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 98072854
2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium
CID 11907889
(1R,2S,6R,7S,8S,12R)-5-(4-chlorophenyl)-10-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124816852
(1R,2R,6R,7S,8S,12R)-10-(4-acetylphenyl)-5-(4-chlorophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124828327
(1S,2S,6S,7S,8R,12S)-5-(4-chlorophenyl)-10-[(E)-naphthalen-2-ylmethylideneamino]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 177441154
(1R,2R,6R,7S)-5-(4-chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 154808152
(1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 154808158

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The IUPAC name of (1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (CID 99771203) is (1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.
What is the SMILES notation for (1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The canonical SMILES for (1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is O=P(c1ccccc1)(c1ccccc1)[C@H]1[C@@H]2C[C@@H]([C@@H]3C(c4ccc(Cl)cc4)=NO[C@@H]23)[C@@H]1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The InChIKey is TVEXPMZTLXPLLA-MOUXFGLMSA-N. The full InChI is InChI=1S/C38H32ClNO3P2/c39-27-23-21-26(22-24-27)35-34-32-25-33(36(34)43-40-35)38(45(42,30-17-9-3-10-18-30)31-19-11-4-12-20-31)37(32)44(41,28-13-5-1-6-14-28)29-15-7-2-8-16-29/h1-24,32-34,36-38H,25H2/t32-,33+,34+,36-,37-,38-/m0/s1.
What are the key properties of (1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
(1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene has a molecular weight of 648.08 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is sourced from PubChem (CID 99771203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).